ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate

C20H28FNO2 — CID 66993861

IUPACethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate
SMILESCCOC(=O)C=CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1
InChIInChI=1S/C20H28FNO2/c1-4-24-19(23)14-7-15-5-8-16(9-6-15)20(22(2)3)17-10-12-18(21)13-11-17/h7,10-16,20H,4-6,8-9H2,1-3H3
InChIKeyPGSBBTGAJICPSF-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.35
Rot. Bonds6

About ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate

ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate (PubChem CID 66993861) has the molecular formula C20H28FNO2 and a molecular weight of 333.45 g/mol. Its IUPAC name is ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate
PubChem CID66993861
Molecular FormulaC20H28FNO2
Molecular Weight333.45 g/mol
Exact Mass333.21
IUPAC Nameethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate
SMILESCCOC(=O)C=CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1
InChIInChI=1S/C20H28FNO2/c1-4-24-19(23)14-7-15-5-8-16(9-6-15)20(22(2)3)17-10-12-18(21)13-11-17/h7,10-16,20H,4-6,8-9H2,1-3H3
InChIKeyPGSBBTGAJICPSF-UHFFFAOYSA-N
XLogP4.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Butenoic acid, 4-(4-(diphenylmethyl)-1-piperazinyl)-, ethyl ester, dihydrochloride
CID 6450611
Ethyl 2-(1-benzylpiperidin-4-ylidene)acetate
CID 10377866
Ethyl (2E)-4-(dibenzylamino)-2-pentenoate
CID 11834278
methyl (E)-3-[4-[[[2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
CID 132116937
Ethyl 1-benzyl-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 49759221
methyl (2R)-1-benzyl-2-(4-fluorophenyl)-2H-pyridine-5-carboxylate
CID 53235710
butyl (E)-3-[2-[(dimethylamino)methyl]-4-fluorophenyl]prop-2-enoate
CID 102087788
methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate
CID 134962946
butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate
CID 135057693
ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate
CID 139234922
Ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate
CID 154719265
methyl (6R)-6-(4-fluorophenyl)-1,6-dimethylpyridine-3-carboxylate
CID 154721061

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate (CID 66993861) is ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate is CCOC(=O)C=CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1.
What is the InChIKey of ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate?
The InChIKey is PGSBBTGAJICPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO2/c1-4-24-19(23)14-7-15-5-8-16(9-6-15)20(22(2)3)17-10-12-18(21)13-11-17/h7,10-16,20H,4-6,8-9H2,1-3H3.
What are the key properties of ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate?
ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate has a molecular weight of 333.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate is sourced from PubChem (CID 66993861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).